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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
MP2=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8863 |
-0.0003 |
0.0057 |
|
0.8862 |
0.0114 |
0.0080 |
| C2 |
-0.0306 |
1.2038 |
0.1857 |
|
-0.0469 |
1.2037 |
0.1829 |
| C3 |
-1.3985 |
0.6688 |
-0.2471 |
|
-1.4065 |
0.6497 |
-0.2522 |
| C4 |
-1.2778 |
-0.8086 |
0.1458 |
|
-1.2675 |
-0.8250 |
0.1443 |
| O5 |
0.1224 |
-1.1441 |
-0.0536 |
|
0.1375 |
-1.1425 |
-0.0507 |
| O6 |
2.0955 |
-0.0265 |
-0.0761 |
|
2.0959 |
0.0009 |
-0.0706 |
| H7 |
0.3491 |
2.0549 |
-0.3915 |
|
0.3231 |
2.0585 |
-0.3953 |
| H8 |
-0.0167 |
1.4739 |
1.2542 |
|
-0.0393 |
1.4763 |
1.2508 |
| H9 |
-1.5146 |
0.7578 |
-1.3371 |
|
-1.5209 |
0.7348 |
-1.3427 |
| H10 |
-2.2491 |
1.1617 |
0.2420 |
|
-2.2648 |
1.1325 |
0.2336 |
| H11 |
-1.8655 |
-1.4929 |
-0.4775 |
|
-1.8445 |
-1.5184 |
-0.4789 |
| H12 |
-1.5230 |
-0.9727 |
1.2072 |
|
-1.5132 |
-0.9899 |
1.2055 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5241 |
2.3941 |
2.3144 |
1.3767 |
1.2123 |
2.1611 |
2.1325 |
2.8534 |
3.3521 |
3.1676 |
2.8625 |
| C2 |
1.5241 |
|
1.5312 |
2.3679 |
2.3649 |
2.4703 |
1.0963 |
1.1022 |
2.1726 |
2.2196 |
3.3285 |
2.8298 |
| C3 |
2.3941 |
1.5312 |
|
1.5334 |
2.3741 |
3.5666 |
2.2352 |
2.1935 |
1.0997 |
1.0981 |
2.2235 |
2.1966 |
| C4 |
2.3144 |
2.3679 |
1.5334 |
|
1.4535 |
3.4699 |
3.3370 |
2.8335 |
2.1699 |
2.1988 |
1.0964 |
1.1017 |
| O5 |
1.3767 |
2.3649 |
2.3741 |
1.4535 |
| 2.2678 |
3.2248 |
2.9297 |
2.8185 |
3.3208 |
2.0623 |
2.0800 |
| O6 |
1.2123 |
2.4703 |
3.5666 |
3.4699 |
2.2678 |
| 2.7353 |
2.9124 |
3.9036 |
4.5154 |
4.2428 |
3.9542 |
| H7 |
2.1611 |
1.0963 |
2.2352 |
3.3370 |
3.2248 |
2.7353 |
| 1.7832 |
2.4597 |
2.8195 |
4.1832 |
3.9022 |
| H8 |
2.1325 |
1.1022 |
2.1935 |
2.8335 |
2.9297 |
2.9124 |
1.7832 |
| 3.0775 |
2.4709 |
3.9011 |
2.8734 |
| H9 |
2.8534 |
2.1726 |
1.0997 |
2.1699 |
2.8185 |
3.9036 |
2.4597 |
3.0775 |
| 1.7878 |
2.4346 |
3.0770 |
| H10 |
3.3521 |
2.2196 |
1.0981 |
2.1988 |
3.3208 |
4.5154 |
2.8195 |
2.4709 |
1.7878 |
| 2.7770 |
2.4524 |
| H11 |
3.1676 |
3.3285 |
2.2235 |
1.0964 |
2.0623 |
4.2428 |
4.1832 |
3.9011 |
2.4346 |
2.7770 |
| 1.7962 |
| H12 |
2.8625 |
2.8298 |
2.1966 |
1.1017 |
2.0800 |
3.9542 |
3.9022 |
2.8734 |
3.0770 |
2.4524 |
1.7962 |
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Maximum atom distance is 4.5154Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.179 |
|
C1 |
O5 |
C4 |
109.688 |
|
C2 |
C1 |
O5 |
109.123 |
|
C2 |
C1 |
O6 |
128.691 |
|
C2 |
C3 |
C4 |
101.182 |
|
C3 |
C4 |
O5 |
105.247 |
|
O5 |
C1 |
O6 |
122.186 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.049 |
|
C1 |
C2 |
H8 |
107.490 |
|
C2 |
C3 |
H9 |
110.256 |
|
C2 |
C3 |
H10 |
114.157 |
|
C3 |
C2 |
H7 |
115.584 |
|
C3 |
C2 |
H8 |
111.771 |
|
C3 |
C4 |
H11 |
114.423 |
|
C3 |
C4 |
H12 |
111.891 |
|
C4 |
C3 |
H9 |
109.890 |
|
C4 |
C3 |
H10 |
112.289 |
|
O5 |
C4 |
H11 |
107.117 |
|
O5 |
C4 |
H12 |
108.190 |
|
H7 |
C2 |
H8 |
108.411 |
|
H9 |
C3 |
H10 |
108.865 |
|
H11 |
C4 |
H12 |
109.600 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.